ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate

C18H27NO2 — CID 20662771

IUPACethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1CC(C)C
InChIInChI=1S/C18H27NO2/c1-4-21-18(20)17-13-19(12-16(17)10-14(2)3)11-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3
InChIKeyHLSHZFREJKKUQG-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.34
Rot. Bonds6

About ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate

ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate (PubChem CID 20662771) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
PubChem CID20662771
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1CC(C)C
InChIInChI=1S/C18H27NO2/c1-4-21-18(20)17-13-19(12-16(17)10-14(2)3)11-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3
InChIKeyHLSHZFREJKKUQG-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate
CID 68836087
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate (CID 20662771) is ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)CC1CC(C)C.
What is the InChIKey of ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate?
The InChIKey is HLSHZFREJKKUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-21-18(20)17-13-19(12-16(17)10-14(2)3)11-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate?
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 20662771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).